Crystallography Open Database

Information card for entry 2021996

2021995 << 2021996 >> 2021997

Preview

Coordinates	2021996.cif
Structure factors	2021996.hkl
Original IUCr paper	HTML

Structure parameters

Common name	N-fluorenyl-methylen-xycarbonyl-O-tert-butyl-N-methyl-tyrosine; Fmoc-N-Me-Tyr(t-Bu)-OH
Chemical name	2-{[(9<i>H</i>-Fluoren-9-ylmethoxy)carbonyl](methyl)amino}-3-{4-[(2-hydroxypropan-2-yl)oxy]phenyl}propanoic acid
Formula	C29 H31 N O5
Calculated formula	C29 H31 N O5
SMILES	N(C(=O)OCC1c2c(c3c1cccc3)cccc2)([C@H](C(=O)O)Cc1ccc(OC(C)(C)C)cc1)C
Title of publication	Synthesis, experimental and <i>in silico</i> studies of <i>N</i>-fluorenylmethoxycarbonyl-<i>O</i>-<i>tert</i>-butyl-<i>N</i>-methyltyrosine, coupled with CSD data: a survey of interactions in the crystal structures of Fmoc‒amino acids
Authors of publication	Bojarska, Joanna; Remko, Milan; Madura, Izabela D.; Kaczmarek, Krzysztof; Zabrocki, Janusz; Wolf, Wojciech M.
Journal of publication	Acta Crystallographica Section C
Year of publication	2020
Journal volume	76
Journal issue	4
a	6.4917 ± 0.0003 Å
b	17.5357 ± 0.0007 Å
c	22.2418 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2531.93 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0338
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0886
Weighted residual factors for all reflections included in the refinement	0.0912
Goodness-of-fit parameter for all reflections included in the refinement	0.985
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
249270 (current)	2020-03-11	cif/ hkl/ Adding structures of 2021996 via cif-deposit CGI script.	2021996.cif 2021996.hkl